GENERAL INFO

Title: 000019185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1441.45023083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -1.3087 0.7192 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3072 -123.4564 -98.5949 -2.7091 -4.0284 -2.3922

JOB |

Energies

Energy Value Units
SCF Done: -1441.45022927 Eh
Zero-point correction 0.263414 Eh
Thermal correction to Energy 0.279435 Eh
Thermal correction to Enthalpy 0.280380 Eh
Thermal correction to Gibbs Free Energy 0.215819 Eh
Sum of electronic and zero-point Energies -1441.186816 Eh
Sum of electronic and thermal Energies -1441.170794 Eh
Sum of electronic and thermal Enthalpies -1441.169850 Eh
Sum of electronic and thermal Free Energies -1441.234411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7769 -1.5467 0.6208 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4594 -122.3677 -97.9166 -5.5055 -2.7125 -0.8084

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